3-methyl-5-[(2S)-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole

• ChemBase编号: 464183
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(nc(no1)C)[C@H]1N(Cc2nnn(c2)c2ccccc2)CCC1
• Canonical SMILES: Cc1noc(n1)[C@@H]1CCCN1Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C16H18N6O/c1-12-17-16(23-19-12)15-8-5-9-21(15)10-13-11-22(20-18-13)14-6-3-2-4-7-14/h2-4,6-7,11,15H,5,8-10H2,1H3/t15-/m0/s1
• InChIKey: SFVHNAIIOVZLDI-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-[(2S)-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
• IUPAC传统名: 3-methyl-5-[(2S)-1-[(1-phenyl-1,2,3-triazol-4-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
• 别名: 3-methyl-5-{(2S)-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-2-yl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.029329
• LogD (pH = 7.4): 2.324266
• Log P: 2.3296835
• 摩尔折射率: 87.2636 cm^3
• 极化性: 32.99633 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.99
• LOG S: -1.3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 4